General Information of the Compound
| Compound ID |
CP0964702
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| Compound Name |
(6S,9S,12S,15S,18S,21S,24S,27S,30R,33S,36S,39S,42S,45S,48S,51R,54S,57S,60S,63S,66S)-33-((1H-imidazol-5-yl)methyl)-1-amino-66-((S)-1-((6S,9S,12S,15S)-1-((S)-1-((S)-2-((S)-2-((S)-1-((S)-6-amino-2-((2S,3S)-2-((S)-2-amino-3-(1H-imidazol-5-yl)propanamido)-3-methylpentanamido)hexanoyl)pyrrolidine-2-carboxamido)-4-carboxybutanamido)propanoyl)pyrrolidin-2-yl)-6-(2-carboxyethyl)-9-(carboxymethyl)-15-(hydroxymethyl)-12-methyl-1,4,7,10,13-pentaoxo-2,5,8,11,14-pentaazahexadecane)pyrrolidine-2-carboxamido)-24,57-bis(2-amino-2-oxoethyl)-6-((S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-ylcarbamoyl)-9-(3-amino-3-oxopropyl)-63-(2-carboxyethyl)-12,36,54-tris(3-guanidinopropyl)-48-(4-hydroxybenzyl)-15-((R)-1-hydroxyethyl)-42-(hydroxymethyl)-1-imino-21,27,39,60-tetraisobutyl-18-isopropyl-30,51-bis(mercaptomethyl)-45-methyl-8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65-icosaoxo-2,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,58,61,64-henicosaazanonahexacontan-69-oic acid
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| Formula |
C174H278N56O53S2
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| Molecular Weight |
4066.611
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
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| InChI |
InChI=1S/C174H278N56O53S2/c1-17-86(12)135(226-140(253)97(176)67-93-72-189-79-196-93)166(279)210-107(27-18-19-53-175)169(282)229-59-25-33-123(229)163(276)207-104(45-50-130(242)243)141(254)200-89(15)168(281)228-58-24-32-122(228)162(275)195-74-128(239)201-102(44-49-129(240)241)146(259)220-117(71-133(248)249)151(264)199-88(14)139(252)222-119(76-232)170(283)230-60-26-34-124(230)164(277)208-106(47-52-132(246)247)148(261)206-105(46-51-131(244)245)149(262)212-110(62-82(4)5)153(266)218-115(69-126(178)237)156(269)204-100(30-22-56-193-173(185)186)145(258)223-120(77-284)161(274)216-113(66-92-37-41-96(235)42-38-92)150(263)198-87(13)138(251)221-118(75-231)159(272)214-109(61-81(2)3)152(265)203-99(29-21-55-192-172(183)184)144(257)217-114(68-94-73-190-80-197-94)155(268)224-121(78-285)160(273)215-111(63-83(6)7)154(267)219-116(70-127(179)238)157(270)213-112(64-84(8)9)158(271)225-134(85(10)11)165(278)227-136(90(16)233)167(280)209-101(31-23-57-194-174(187)188)142(255)205-103(43-48-125(177)236)147(260)202-98(28-20-54-191-171(181)182)143(256)211-108(137(180)250)65-91-35-39-95(234)40-36-91/h35-42,72-73,79-90,97-124,134-136,231-235,284-285H,17-34,43-71,74-78,175-176H2,1-16H3,(H2,177,236)(H2,178,237)(H2,179,238)(H2,180,250)(H,189,196)(H,190,197)(H,195,275)(H,198,263)(H,199,264)(H,200,254)(H,201,239)(H,202,260)(H,203,265)(H,204,269)(H,205,255)(H,206,261)(H,207,276)(H,208,277)(H,209,280)(H,210,279)(H,211,256)(H,212,262)(H,213,270)(H,214,272)(H,215,273)(H,216,274)(H,217,257)(H,218,266)(H,219,267)(H,220,259)(H,221,251)(H,222,252)(H,223,258)(H,224,268)(H,225,271)(H,226,253)(H,227,278)(H,240,241)(H,242,243)(H,244,245)(H,246,247)(H,248,249)(H4,181,182,191)(H4,183,184,192)(H4,185,186,193)(H4,187,188,194)/t86-,87-,88-,89-,90+,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,134-,135-,136-/m0/s1
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| InChIKey |
VAMWDHHKXCDZBW-QAAFLOMZSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound